Manzacidine A

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Properties Simple | Detailed

Formula C12H14BrN3O4
IUPAC Name (4s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid
Molecular Mass 344.161 g·mol−1
Heat of Formation -543.8 ± 16.7 kJ·mol−1
Dipole Moment 2.60 ± 1.08 D
Volume 341.74 Å 3
Surface Area 299.95 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,6r)-6-[(4-bromo-1h-pyrrol-2-yl)carbonyloxymethyl]-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid
  • (4s,6r)-6-[(4-bromo1h-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid
  • (4s,6r)-6-[[(4-bromo-1h-pyrrol-2-yl)-oxomethoxy]methyl]-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid
CAS Number(s)
  • 134029-41-7
InChIKey GIJXHAABQHRBTG-JOYOIKCWSA-N
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Elements H C O Br N